======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 10 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 7.0462305799999996 -7.0462285800000002 0.0000000000000000 7.0462305799999996 7.0462285800000002 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.965 9.965 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758706E-002 7.0959925923968270E-002 7.0959925923968270E-002 -0.0000000000000000 -7.0959946065218327E-002 7.0959946065218327E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 72 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 10 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [24, 72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 16397.471100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -26526.592000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5883.469080 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 16397.469200 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5181.318780 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 24187.864200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -18015.792500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1837.498755 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 36961.283300 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -4094.187945 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 42766.348100 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 9163.582850 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -20834.231180 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -6042.390370 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 9597.516830 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6630.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6613.5051924938916 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 74888.776500 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 40964.059050 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 17084.087880 New scale = 1.0625000000000004 ============================== Iteration 4 Current scale = 1.0625000000000004 Pressure = -5280.995928 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 5 Current scale = 1.0575000000000006 Pressure = 6697.141010 Step reduced to 0.0025 New scale = 1.0600000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10807.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10817.815659451877 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 37568.101650 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 9222.724480 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -18735.372990 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -6711.532821 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 9377.605542 Step reduced to 0.0025 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10873.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10905.263702290178 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 6458.013520 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -22466.990800 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -7593.941700 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 7025.559364 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = -182.160601 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [24, 72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10891.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10838.595381302590 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -200.994286 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 7229.994030 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -24310.993200 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -12960.803060 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 256.982947 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -4913.508014 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 9257.510715 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -15580.916230 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -4738.097090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -7472.603884 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 4317.448725 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 776.148460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.13 K Uncertainty = 107.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.5884891523392 107.69422554574761 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.5884891523392 107.69422554574761 possibilities: current fit 0 2197.5884891523392 107.69422554574761 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ----------- 1000/1 -5.565884 0.127921 994.821164 11.763631 1648.921902 0.00000033 up 1.240e-08 Pm-3m (221) 1500/1 -5.485964 0.193393 1503.985980 12.070298 13.161312 0.00000013 up 7.930e-08 P1 (1) 2000/1 -5.397323 0.258822 2012.816150 12.388649 4664.542476 -0.00000296 down 1.220e-07 P1 (1) 2000/2 -5.375043 0.257226 2000.402160 12.492181 -919.353469 -0.00000621 down 1.470e-07 P1 (1) 2000/3 -5.377515 0.257234 2000.469115 12.455243 2371.819024 -0.00000453 down 3.860e-08 P1 (1) 2000/4 -5.385545 0.255337 1985.718625 12.421973 3973.621205 -0.00000640 down 1.380e-07 P1 (1) 2400/1 -5.056339 0.308157 2396.486380 13.996321 -12303.307215 0.00001138 up 7.810e-05 P1 (1) 2400/2 -5.058137 0.306937 2387.003740 13.958283 -9910.305460 0.00000834 up 5.520e-05 P1 (1) 2400/3 -5.048773 0.306853 2386.350305 13.969017 -9402.097974 0.00001328 up 7.230e-05 P1 (1) 2400/4 -5.051868 0.308898 2402.253410 13.991254 -10430.500765 0.00001374 up 8.830e-05 P1 (1) 2800/1 -4.986785 0.363334 2825.587930 14.385479 -11887.509995 0.00000664 up 1.120e-04 P1 (1) 500/1 -5.637940 0.064114 498.607594 11.511209 1306.159751 0.00000018 up 1.230e-08 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.51 K Uncertainty = 107.72 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 49 Total wall time = 50:07:02 Total seconds = 180422 Total GPU hours = 50.12 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.514180128837 STD_LMP = 107.71934910594797 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.38993281 PBE_energy_eV_per_atom = -5.20969406 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.05600302 PBE_energy_eV_per_atom = -4.90351570 DH_LMP_raw_PBE = 0.33392979 eV/atom DH_LMP_PBE = 0.25540983 eV/atom DH_PBE = 0.22765840 eV/atom Cp_solid_PBE = 1.61730938e-04 eV/atom/K Cp_liquid_PBE = 2.30868880e-04 eV/atom/K Cp_avg_PBE = 1.96299909e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.30617836 eV/atom MT_PBE = 1958.74432799 K